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NCID-ZINC04775767

 MMsINC code: MMs02404296
Type: Ionized
Formula: C18H18N3O4S-
SMILES:   S(Cc1ccccc1)c1ncnc2n(ccc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C18H18N3O4S/c22-8-13-14(23)15(24)18(25-13)21-7-6-12-16(21)19-10-20-17(12)26-9-11-4-2-1-3-5-11/h1-7,10,13-15,18,22-23H,8-9H2/q-1/t13-,14+,15+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=67.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -4.44538  SlogP: 2.1352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539765  Sterimol/B1: 2.70529  Sterimol/B2: 4.29233  Sterimol/B3: 4.61809
  Sterimol/B4: 6.37089  Sterimol/L: 19.3351 
 
 Surface and Volume Properties
  Accessible surface: 623.304  Positive charged surface: 367.151  Negative charged surface: 250.859  Volume: 334.875
  Hydrophobic surface: 407.594  Hydrophilic surface: 215.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02404295
NCID-ZINC04775767